1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea

C24H11ClF5N5O2 — CID 89443406

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea (PubChem CID 89443406) has the molecular formula C24H11ClF5N5O2 and a molecular weight of 531.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea
• PubChem CID: 89443406
• Molecular Formula: C24H11ClF5N5O2
• Molecular Weight: 531.83 g/mol
• Exact Mass: 531.05
• IUPAC Name: 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea
• SMILES: N#Cc1cnc2ccc(C(=O)c3c(F)ccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)c3F)cc2n1
• InChI: InChI=1S/C24H11ClF5N5O2/c25-15-8-12(2-3-14(15)24(28,29)30)34-23(37)35-18-6-4-16(26)20(21(18)27)22(36)11-1-5-17-19(7-11)33-13(9-31)10-32-17/h1-8,10H,(H2,34,35,37)
• InChIKey: QFWDDNGESPVPSB-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.83
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea?

The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea (CID 89443406) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea.

What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea?

The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea is N#Cc1cnc2ccc(C(=O)c3c(F)ccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)c3F)cc2n1.

What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea?

The InChIKey is QFWDDNGESPVPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11ClF5N5O2/c25-15-8-12(2-3-14(15)24(28,29)30)34-23(37)35-18-6-4-16(26)20(21(18)27)22(36)11-1-5-17-19(7-11)33-13(9-31)10-32-17/h1-8,10H,(H2,34,35,37).

What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea?

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea has a molecular weight of 531.83 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-cyanoquinoxaline-6-carbonyl)-2,4-difluorophenyl]urea is sourced from PubChem (CID 89443406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).